2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2-fluorophenyl)ethyl]-2-oxoacetamide

C21H23FN2O4 — CID 108985198

IUPAC2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2-fluorophenyl)ethyl]-2-oxoacetamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)C(=O)NCCc1ccccc1F)CC2
InChIInChI=1S/C21H23FN2O4/c1-27-18-11-15-8-10-24(13-16(15)12-19(18)28-2)21(26)20(25)23-9-7-14-5-3-4-6-17(14)22/h3-6,11-12H,7-10,13H2,1-2H3,(H,23,25)
InChIKeyIZHKGTAJZDQUMP-UHFFFAOYSA-N
MW386.42 g/mol
LogP2.09
Rot. Bonds5

About 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2-fluorophenyl)ethyl]-2-oxoacetamide

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2-fluorophenyl)ethyl]-2-oxoacetamide (PubChem CID 108985198) has the molecular formula C21H23FN2O4 and a molecular weight of 386.42 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2-fluorophenyl)ethyl]-2-oxoacetamide.

Molecular Properties

Compound Name2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2-fluorophenyl)ethyl]-2-oxoacetamide
PubChem CID108985198
Molecular FormulaC21H23FN2O4
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2-fluorophenyl)ethyl]-2-oxoacetamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)C(=O)NCCc1ccccc1F)CC2
InChIInChI=1S/C21H23FN2O4/c1-27-18-11-15-8-10-24(13-16(15)12-19(18)28-2)21(26)20(25)23-9-7-14-5-3-4-6-17(14)22/h3-6,11-12H,7-10,13H2,1-2H3,(H,23,25)
InChIKeyIZHKGTAJZDQUMP-UHFFFAOYSA-N
XLogP2.09
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-acetylpiperazin-1-yl)-N-[2-(2-fluorophenyl)ethyl]-2-oxoacetamide
CID 108984477
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one
CID 110298798
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-2-oxoacetamide
CID 108983974
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(2-fluorophenyl)methyl]triazol-4-yl]methanone
CID 25367921
2-(2,3-dihydroindol-1-yl)-N-[2-(2-fluorophenyl)ethyl]-2-oxoacetamide
CID 108985213
N'-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]oxamide
CID 108985181
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-propan-2-ylacetamide
CID 108983910
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
2-(2-fluorophenyl)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110726106
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide
CID 38410068
(E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 26887267
6,7-dimethoxy-N'-methyl-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269605

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2-fluorophenyl)ethyl]-2-oxoacetamide?
The IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2-fluorophenyl)ethyl]-2-oxoacetamide (CID 108985198) is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2-fluorophenyl)ethyl]-2-oxoacetamide.
What is the SMILES notation for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2-fluorophenyl)ethyl]-2-oxoacetamide?
The canonical SMILES for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2-fluorophenyl)ethyl]-2-oxoacetamide is COc1cc2c(cc1OC)CN(C(=O)C(=O)NCCc1ccccc1F)CC2.
What is the InChIKey of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2-fluorophenyl)ethyl]-2-oxoacetamide?
The InChIKey is IZHKGTAJZDQUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4/c1-27-18-11-15-8-10-24(13-16(15)12-19(18)28-2)21(26)20(25)23-9-7-14-5-3-4-6-17(14)22/h3-6,11-12H,7-10,13H2,1-2H3,(H,23,25).
What are the key properties of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2-fluorophenyl)ethyl]-2-oxoacetamide?
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2-fluorophenyl)ethyl]-2-oxoacetamide has a molecular weight of 386.42 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2-fluorophenyl)ethyl]-2-oxoacetamide is sourced from PubChem (CID 108985198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).